N-[(1S,4R,6S,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-[7-fluoro-3-(trifluoromethyl)quinoxalin-2-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]-5-methyl-1,2-oxazole-3-carboxamide

C35H37F4N7O8S — CID 67290639

About N-[(1S,4R,6S,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-[7-fluoro-3-(trifluoromethyl)quinoxalin-2-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]-5-methyl-1,2-oxazole-3-carboxamide

N-[(1S,4R,6S,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-[7-fluoro-3-(trifluoromethyl)quinoxalin-2-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]-5-methyl-1,2-oxazole-3-carboxamide (PubChem CID 67290639) has the molecular formula C35H37F4N7O8S and a molecular weight of 791.78 g/mol. Its IUPAC name is N-[(1S,4R,6S,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-[7-fluoro-3-(trifluoromethyl)quinoxalin-2-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]-5-methyl-1,2-oxazole-3-carboxamide.

Molecular Properties

• Compound Name: N-[(1S,4R,6S,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-[7-fluoro-3-(trifluoromethyl)quinoxalin-2-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]-5-methyl-1,2-oxazole-3-carboxamide
• PubChem CID: 67290639
• Molecular Formula: C35H37F4N7O8S
• Molecular Weight: 791.78 g/mol
• Exact Mass: 791.24
• IUPAC Name: N-[(1S,4R,6S,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-[7-fluoro-3-(trifluoromethyl)quinoxalin-2-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]-5-methyl-1,2-oxazole-3-carboxamide
• SMILES: Cc1cc(C(=O)N[C@H]2CCCCCC=C[C@@H]3C[C@@]3(C(=O)NS(=O)(=O)C3CC3)NC(=O)[C@@H]3C[C@@H](Oc4nc5cc(F)ccc5nc4C(F)(F)F)CN3C2=O)no1
• InChI: InChI=1S/C35H37F4N7O8S/c1-18-13-26(44-54-18)29(47)41-24-8-6-4-2-3-5-7-19-16-34(19,33(50)45-55(51,52)22-10-11-22)43-30(48)27-15-21(17-46(27)32(24)49)53-31-28(35(37,38)39)40-23-12-9-20(36)14-25(23)42-31/h5,7,9,12-14,19,21-22,24,27H,2-4,6,8,10-11,15-17H2,1H3,(H,41,47)(H,43,48)(H,45,50)/t19-,21-,24+,27+,34-/m1/s1
• InChIKey: MXUVYGOUNHBREQ-QFUNZJFDSA-N
• XLogP: 3.23
• TPSA: 202.79 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	791.78
LogP ≤ 5	3.23
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(1S,4R,6S,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-[7-fluoro-3-(trifluoromethyl)quinoxalin-2-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]-5-methyl-1,2-oxazole-3-carboxamide?

The IUPAC name of N-[(1S,4R,6S,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-[7-fluoro-3-(trifluoromethyl)quinoxalin-2-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]-5-methyl-1,2-oxazole-3-carboxamide (CID 67290639) is N-[(1S,4R,6S,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-[7-fluoro-3-(trifluoromethyl)quinoxalin-2-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]-5-methyl-1,2-oxazole-3-carboxamide.

What is the SMILES notation for N-[(1S,4R,6S,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-[7-fluoro-3-(trifluoromethyl)quinoxalin-2-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]-5-methyl-1,2-oxazole-3-carboxamide?

The canonical SMILES for N-[(1S,4R,6S,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-[7-fluoro-3-(trifluoromethyl)quinoxalin-2-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]-5-methyl-1,2-oxazole-3-carboxamide is Cc1cc(C(=O)N[C@H]2CCCCCC=C[C@@H]3C[C@@]3(C(=O)NS(=O)(=O)C3CC3)NC(=O)[C@@H]3C[C@@H](Oc4nc5cc(F)ccc5nc4C(F)(F)F)CN3C2=O)no1.

What is the InChIKey of N-[(1S,4R,6S,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-[7-fluoro-3-(trifluoromethyl)quinoxalin-2-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]-5-methyl-1,2-oxazole-3-carboxamide?

The InChIKey is MXUVYGOUNHBREQ-QFUNZJFDSA-N. The full InChI is InChI=1S/C35H37F4N7O8S/c1-18-13-26(44-54-18)29(47)41-24-8-6-4-2-3-5-7-19-16-34(19,33(50)45-55(51,52)22-10-11-22)43-30(48)27-15-21(17-46(27)32(24)49)53-31-28(35(37,38)39)40-23-12-9-20(36)14-25(23)42-31/h5,7,9,12-14,19,21-22,24,27H,2-4,6,8,10-11,15-17H2,1H3,(H,41,47)(H,43,48)(H,45,50)/t19-,21-,24+,27+,34-/m1/s1.

What are the key properties of N-[(1S,4R,6S,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-[7-fluoro-3-(trifluoromethyl)quinoxalin-2-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]-5-methyl-1,2-oxazole-3-carboxamide?

N-[(1S,4R,6S,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-[7-fluoro-3-(trifluoromethyl)quinoxalin-2-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]-5-methyl-1,2-oxazole-3-carboxamide has a molecular weight of 791.78 g/mol, XLogP of 3.23, 7 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S,4R,6S,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-[7-fluoro-3-(trifluoromethyl)quinoxalin-2-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]-5-methyl-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 67290639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).